methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H58N6O7S — CID 11158535

IUPACmethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCCNS(C)(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H58N6O7S/c1-39(2,3)34(42-22-23-43-54(8,51)52)36(48)45-32(25-27-14-10-9-11-15-27)33(47)26-30(44-37(49)35(40(4,5)6)46-38(50)53-7)24-28-17-19-29(20-18-28)31-16-12-13-21-41-31/h9-21,30,32-35,42-43,47H,22-26H2,1-8H3,(H,44,49)(H,45,48)(H,46,50)/t30-,32+,33+,34-,35-/m1/s1
InChIKeyWXQYTENUBMEUSB-CYNLXDPFSA-N
MW767.01 g/mol
LogP3.58
Rot. Bonds18

About methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11158535) has the molecular formula C40H58N6O7S and a molecular weight of 767.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11158535
Molecular FormulaC40H58N6O7S
Molecular Weight767.01 g/mol
Exact Mass766.41
IUPAC Namemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCCNS(C)(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H58N6O7S/c1-39(2,3)34(42-22-23-43-54(8,51)52)36(48)45-32(25-27-14-10-9-11-15-27)33(47)26-30(44-37(49)35(40(4,5)6)46-38(50)53-7)24-28-17-19-29(20-18-28)31-16-12-13-21-41-31/h9-21,30,32-35,42-43,47H,22-26H2,1-8H3,(H,44,49)(H,45,48)(H,46,50)/t30-,32+,33+,34-,35-/m1/s1
InChIKeyWXQYTENUBMEUSB-CYNLXDPFSA-N
XLogP3.58
TPSA187.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11158535) is methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCCNS(C)(=O)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WXQYTENUBMEUSB-CYNLXDPFSA-N. The full InChI is InChI=1S/C40H58N6O7S/c1-39(2,3)34(42-22-23-43-54(8,51)52)36(48)45-32(25-27-14-10-9-11-15-27)33(47)26-30(44-37(49)35(40(4,5)6)46-38(50)53-7)24-28-17-19-29(20-18-28)31-16-12-13-21-41-31/h9-21,30,32-35,42-43,47H,22-26H2,1-8H3,(H,44,49)(H,45,48)(H,46,50)/t30-,32+,33+,34-,35-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.01 g/mol, XLogP of 3.58, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[2-(methanesulfonamido)ethylamino]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).